how to input k-point

[Conrad]

Dear Rieska,

Which version of CP2K are you using? Your error would suggest that you're 
using an older version. Kpoints are a new and in-development feature, 
available in 3.0 and the trunk version.

Your lecturer is correct also. Additionally, in your sample input, it looks 
like you're requesting only Gamma point sampling ( SCHEME GAMMA) which 
won't necessarily give you an accurate gap. I don't know about silicon 
nanotubes, but in silicon crsytal, the band gap is famously "indirect" so 
gamma point sampling can't capture this, I believe.

Best regards,
Conrad


On Friday, March 11, 2016 at 5:10:52 AM UTC, Rieska Amilia wrote:
>
> i need help..... i looking for band gap from silicon nanotube, i need to 
> input k-point to get accurate band gap, because my lecture said that if 
> there is no k-point the velue not be accurate. i have tried to input 
> k-point, but error.... i need help please...
>
>
>
> regards,
>
>
>
> Rieska Amilia
> Surabaya, Indonesia
>
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